<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241317</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00038"
                        y3="1.72656"
                        z3="0.17072"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.37122"
                        y3="0.32445"
                        z3="-0.10167"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.37025"
                        y3="0.29901"
                        z3="0.11758"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.15227"
                        y3="-0.2743"
                        z3="-0.28398"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.15135"
                        y3="-0.32549"
                        z3="0.16039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.92672"
                        y3="-0.43964"
                        z3="-0.16868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.92571"
                        y3="-0.46056"
                        z3="0.0096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-7.18137"
                        y3="0.19722"
                        z3="0.02407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.18039"
                        y3="0.20327"
                        z3="-0.03501"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.75162"
                        y3="0.38188"
                        z3="-0.31845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75075"
                        y3="0.30614"
                        z3="0.3410"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.88349"
                        y3="-1.87019"
                        z3="-0.19579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.88234"
                        y3="-1.86042"
                        z3="-0.28637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.25331"
                        y3="1.62602"
                        z3="0.07398"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.25246"
                        y3="1.6066"
                        z3="0.23816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.3610"
                        y3="-0.60087"
                        z3="0.17157"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.35991"
                        y3="-0.54116"
                        z3="-0.35867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.85513"
                        y3="1.75674"
                        z3="-0.25784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8544"
                        y3="1.65929"
                        z3="0.5917"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.11728"
                        y3="2.38239"
                        z3="-0.05946"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.11656"
                        y3="2.3135"
                        z3="0.53893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.02868"
                        y3="-2.61277"
                        z3="-0.04943"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.02741"
                        y3="-2.55102"
                        z3="-0.59646"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.28674"
                        y3="-1.97023"
                        z3="0.13478"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.28552"
                        y3="-1.88361"
                        z3="-0.6313"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.44326"
                        y3="-0.26327"
                        z3="-0.55831"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.4424"
                        y3="-0.37645"
                        z3="0.42973"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.00049"
                        y3="0.53608"
                        z3="0.03415"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.92311"
                        y3="-2.36603"
                        z3="-0.32888"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.92188"
                        y3="-2.37338"
                        z3="-0.26832"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.22462"
                        y3="2.09582"
                        z3="0.22259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.22376"
                        y3="2.09779"
                        z3="0.19882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.31596"
                        y3="-0.09673"
                        z3="0.31494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.31491"
                        y3="-0.01775"
                        z3="-0.38492"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.96567"
                        y3="2.38555"
                        z3="-0.35604"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.96507"
                        y3="2.24984"
                        z3="0.82943"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.15822"
                        y3="3.47055"
                        z3="-0.01647"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1576"
                        y3="3.38339"
                        z3="0.74211"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.99484"
                        y3="-3.70091"
                        z3="-0.06941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.99343"
                        y3="-3.61566"
                        z3="-0.82223"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.1790"
                        y3="-2.58391"
                        z3="0.24668"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.17773"
                        y3="-2.45638"
                        z3="-0.87861"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.4817"
                        y3="-1.20991"
                        z3="-1.11726"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.48096"
                        y3="-1.42471"
                        z3="0.76099"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.04685"
                        y3="-1.14786"
                        z3="-0.81089"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.04593"
                        y3="-1.29502"
                        z3="0.47783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C23H18N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.27229999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12086.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000241317.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241317</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">28 4 26 5 27 28 45 28 46 8 10 12 9 11 13 14 16 15 17 18 26 19 27 22 29 23 30 20 31 21 32 24 33 25 34 20 35 21 36 37 38 24 39 25 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.1983 1.3702 1.3051 1.3702 1.3051 1.4438 1.0256 1.4439 1.0256 1.4202 1.4416 1.4315 1.4202 1.4416 1.4315 1.4315 1.4319 1.4315 1.4319 1.3801 1.4784 1.3801 1.4784 1.3727 1.089 1.3727 1.089 1.3713 1.0891 1.3713 1.0891 1.3719 1.0893 1.3719 1.0893 1.4226 1.0937 1.4226 1.0937 1.0898 1.0898 1.4246 1.0888 1.4246 1.0888 1.0887 1.0887 1.1 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 5 2 2 28 3 3 28 8 8 10 9 9 11 6 6 14 7 7 15 6 6 18 7 7 19 6 6 22 7 7 23 8 8 20 9 9 21 8 8 24 9 9 25 10 10 20 11 11 21 14 14 18 15 15 19 12 12 24 13 13 25 16 16 22 17 17 23 2 2 10 3 3 11 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">26 27 28 45 45 28 46 46 10 12 12 11 13 13 14 16 16 15 17 17 18 26 26 19 27 27 22 29 29 23 30 30 20 31 31 21 32 32 24 33 33 25 34 34 20 35 35 21 36 36 18 37 37 19 38 38 24 39 39 25 40 40 22 41 41 23 42 42 10 43 43 11 44 44 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">119.1704 119.1725 115.7908 122.1395 120.6158 115.7808 122.1366 120.6054 118.5997 118.5158 122.8828 118.5998 118.5148 122.8837 119.7836 119.4627 120.7533 119.7835 119.4628 120.7533 120.1334 119.3123 120.5471 120.1331 119.3104 120.5493 120.891 118.9457 120.1622 120.8924 118.9428 120.1638 120.3652 118.6929 120.9417 120.3651 118.6935 120.9411 120.5976 118.5434 120.859 120.5979 118.5431 120.8589 120.7161 120.519 118.764 120.7164 120.5194 118.7633 120.3975 121.0501 118.5524 120.3975 121.0501 118.5524 120.4327 120.8455 118.7217 120.432 120.8455 118.7224 120.0976 121.0331 118.8691 120.0974 121.0329 118.8696 118.2738 126.4444 115.2818 118.2761 126.4437 115.2802 125.649 125.6445 108.7065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">26 26 4 4 27 27 5 5 2 2 45 45 3 3 46 46 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 6 6 26 26 6 6 18 18 7 7 27 27 7 7 19 19 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 39 39 13 13 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">4 4 26 26 5 5 27 27 28 28 28 28 28 28 28 28 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 26 26 26 26 19 19 19 19 27 27 27 27 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">28 45 10 43 28 46 11 44 1 5 1 5 1 4 1 4 14 16 14 16 18 26 18 26 22 29 22 29 15 17 15 17 19 27 19 27 23 30 23 30 20 31 20 31 24 33 24 33 21 32 21 32 25 34 25 34 20 35 20 35 2 43 2 43 21 36 21 36 3 44 3 44 24 39 24 39 25 40 25 40 18 37 18 37 19 38 19 38 22 41 22 41 23 42 23 42 14 37 14 37 15 38 15 38 16 41 16 41 17 42 17 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">169.53 3.2237 178.3612 -1.6956 169.4957 3.2985 178.3471 -1.7079 -16.1527 163.8523 150.3781 -29.6169 -16.1831 163.8119 150.2414 -29.7635 -0.3947 179.8441 179.1502 -0.6109 0.7614 -178.2722 -178.7625 2.2039 0.4979 -179.1329 -179.9779 0.3913 -0.4048 179.8328 179.1416 -0.6209 0.7651 -178.268 -178.7602 2.2067 0.5056 -179.1239 -179.9687 0.4018 -0.1866 -179.9977 179.5714 -0.2397 0.3254 -179.7742 -179.4334 0.4669 -0.1779 -179.9871 179.5814 -0.2278 0.3299 -179.7692 -179.4302 0.4707 -0.5512 179.1027 178.4703 -1.8758 -148.9598 31.0908 32.0107 -147.9387 -0.5471 179.1078 178.474 -1.8711 -148.9588 31.0902 32.0122 -147.9388 -0.0856 -179.9532 179.5408 -0.3269 -0.0855 -179.9514 179.5396 -0.3263 0.4147 -179.5825 -179.7785 0.2244 0.4139 -179.5819 -179.7812 0.223 0.0935 179.968 -179.8045 0.0701 0.097 179.9729 -179.8016 0.0742 -0.0433 179.954 -179.7031 0.2941 -0.049 179.947 -179.7098 0.2861 -0.2163 179.9065 179.6541 -0.2231 -0.2221 179.8994 179.6466 -0.2319</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 13716 LenP2D= 42555.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 4.24D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00079 0.00299 0.00949 0.01137 0.01253 0.01350 0.01363 0.01641 0.01666 0.01671 0.01682 0.01694 0.01710 0.01713 0.01735 0.01805 0.01838 0.01889 0.01934 0.01942 0.01967 0.01969 0.01992 0.01992 0.02055 0.02062 0.02087 0.02093 0.02102 0.02104 0.02126 0.02127 0.02172 0.02176 0.02212 0.02252 0.02274 0.02277 0.02561 0.02772 0.03823 0.04328 0.05195 0.14505 0.15640 0.15915 0.15991 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16062 0.16359 0.21594 0.21989 0.22001 0.22006 0.22060 0.22080 0.22093 0.22427 0.22565 0.22690 0.23503 0.23575 0.24361 0.24499 0.24635 0.24931 0.24945 0.25001 0.25027 0.25247 0.25800 0.32230 0.33680 0.33813 0.34348 0.34390 0.34780 0.34830 0.34838 0.34863 0.34893 0.34897 0.34912 0.34927 0.34943 0.34946 0.34964 0.34971 0.34996 0.35518 0.37036 0.37381 0.38094 0.38718 0.38782 0.39055 0.39520 0.39721 0.39875 0.40760 0.40844 0.41264 0.41658 0.42123 0.42548 0.43445 0.43490 0.44014 0.47679 0.47732 0.48559 0.48566 0.49198 0.49661 0.49943 0.50903 0.51735 0.53893 0.65808 0.67614 0.95937</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.21777211D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00029379 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000002 0.001574 0.000294</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.958278e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">28 4 26 5 27 28 45 28 46 8 10 12 9 11 13 14 16 15 17 18 26 19 27 22 29 23 30 20 31 21 32 24 33 25 34 20 35 21 36 37 38 24 39 25 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2452 1.3768 1.3195 1.3766 1.3195 1.4209 1.033 1.421 1.033 1.4532 1.4529 1.4368 1.4533 1.4528 1.4367 1.432 1.4352 1.432 1.4352 1.4108 1.4695 1.4108 1.4696 1.3973 1.0946 1.3973 1.0946 1.3983 1.0964 1.3983 1.0964 1.3946 1.0966 1.3945 1.0966 1.4202 1.0945 1.4202 1.0945 1.0951 1.0951 1.4296 1.0957 1.4296 1.0957 1.0952 1.0952 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 5 2 2 28 3 3 28 8 8 10 9 9 11 6 6 14 7 7 15 6 6 18 7 7 19 6 6 22 7 7 23 8 8 20 9 9 21 8 8 24 9 9 25 10 10 20 11 11 21 14 14 18 15 15 19 12 12 24 13 13 25 16 16 22 17 17 23 2 2 10 3 3 11 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">26 27 28 45 45 28 46 46 10 12 12 11 13 13 14 16 16 15 17 17 18 26 26 19 27 27 22 29 29 23 30 30 20 31 31 21 32 32 24 33 33 25 34 34 20 35 35 21 36 36 18 37 37 19 38 38 24 39 39 25 40 40 22 41 41 23 42 42 10 43 43 11 44 44 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">117.5038 117.555 119.3982 120.4484 120.0465 119.3768 120.4805 120.0763 118.5617 117.6897 123.7485 118.5519 117.683 123.7651 119.7978 119.5736 120.6286 119.8078 119.5662 120.626 119.454 121.1942 119.3508 119.4539 121.2243 119.3218 121.4434 120.3061 118.2504 121.4537 120.2955 118.2508 120.536 118.8703 120.5937 120.5313 118.8587 120.61 121.1155 118.4603 120.4242 121.129 118.4608 120.4102 121.3767 118.1348 120.4882 121.3871 118.1143 120.4985 120.2732 120.2996 119.4271 120.2679 120.3019 119.4302 120.569 119.8536 119.5774 120.5671 119.8497 119.5833 119.6084 120.518 119.8736 119.6011 120.5215 119.8775 120.6146 121.0006 118.3837 120.5664 121.0083 118.4252 125.1891 125.1778 109.6331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">26 26 4 4 27 27 5 5 2 2 45 45 3 3 46 46 10 10 12 12 8 8 12 12 8 8 10 10 11 11 13 13 9 9 13 13 9 9 11 11 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 6 6 26 26 6 6 18 18 7 7 27 27 7 7 19 19 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 39 39 13 13 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">4 4 26 26 5 5 27 27 28 28 28 28 28 28 28 28 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 26 26 26 26 19 19 19 19 27 27 27 27 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">28 45 10 43 28 46 11 44 1 5 1 5 1 4 1 4 14 16 14 16 18 26 18 26 22 29 22 29 15 17 15 17 19 27 19 27 23 30 23 30 20 31 20 31 24 33 24 33 21 32 21 32 25 34 25 34 20 35 20 35 2 43 2 43 21 36 21 36 3 44 3 44 24 39 24 39 25 40 25 40 18 37 18 37 19 38 19 38 22 41 22 41 23 42 23 42 14 37 14 37 15 38 15 38 16 41 16 41 17 42 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">177.1053 0.8622 -179.7278 -0.1083 177.8766 0.8353 179.8074 -0.2137 -7.1234 172.9257 169.1351 -10.8158 -7.8758 172.075 169.1777 -10.8715 -0.2243 179.8234 179.7393 -0.213 0.2771 -179.3682 -179.6841 0.6706 0.1775 -179.7327 -179.861 0.2288 -0.0154 -179.9731 179.925 -0.0327 0.0201 -179.9536 -179.9165 0.1099 0.0333 -179.9397 179.9703 -0.0027 0.0148 -179.9776 179.9666 -0.0258 0.0968 -179.9412 -179.8551 0.1069 0.0021 179.9868 179.9594 -0.0559 0.0114 179.9919 -179.946 0.0345 -0.1242 -179.9063 179.5277 -0.2544 -178.8415 1.5293 1.5128 -178.1164 -0.0118 -179.9236 179.9624 0.0506 -178.4885 1.532 1.5378 -178.4417 -0.0214 179.9835 179.8906 -0.1045 -0.0119 -179.9981 179.9616 -0.0246 0.1451 -179.997 -179.8626 -0.0047 0.0067 179.9417 -179.9777 -0.0427 0.0632 -179.984 -179.898 0.0547 0.0107 179.9939 -179.9693 0.0139 -0.0905 -179.9496 179.6865 -0.1726 -0.0018 -179.9374 179.9079 -0.0277 -0.1027 179.9442 179.8924 -0.0607 -0.0108 -179.9941 179.9754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000376"
                                 y3="1.726557"
                                 z3="0.170721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.371215"
                                 y3="0.324447"
                                 z3="-0.101667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.370253"
                                 y3="0.299009"
                                 z3="0.117582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.152272"
                                 y3="-0.2743"
                                 z3="-0.283975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.151348"
                                 y3="-0.325487"
                                 z3="0.160387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.926721"
                                 y3="-0.439635"
                                 z3="-0.168681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.925708"
                                 y3="-0.460559"
                                 z3="0.009602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.181371"
                                 y3="0.19722"
                                 z3="0.024072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.18039"
                                 y3="0.203273"
                                 z3="-0.035007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.751622"
                                 y3="0.381883"
                                 z3="-0.31845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.750745"
                                 y3="0.306143"
                                 z3="0.340999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.883491"
                                 y3="-1.870187"
                                 z3="-0.195788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.882335"
                                 y3="-1.860416"
                                 z3="-0.286367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.253311"
                                 y3="1.626024"
                                 z3="0.073976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.252464"
                                 y3="1.606602"
                                 z3="0.238164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.360995"
                                 y3="-0.600867"
                                 z3="0.171568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.359911"
                                 y3="-0.54116"
                                 z3="-0.358669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.855127"
                                 y3="1.756744"
                                 z3="-0.257837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.854399"
                                 y3="1.659293"
                                 z3="0.591704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.117284"
                                 y3="2.382385"
                                 z3="-0.059463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.116561"
                                 y3="2.313503"
                                 z3="0.538925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.028679"
                                 y3="-2.612767"
                                 z3="-0.049432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.027411"
                                 y3="-2.551023"
                                 z3="-0.596456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.286736"
                                 y3="-1.970229"
                                 z3="0.134779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.285522"
                                 y3="-1.883609"
                                 z3="-0.631295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.443259"
                                 y3="-0.263273"
                                 z3="-0.558313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.442404"
                                 y3="-0.376451"
                                 z3="0.429729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.000487"
                                 y3="0.536084"
                                 z3="0.03415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.923111"
                                 y3="-2.36603"
                                 z3="-0.328878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.921879"
                                 y3="-2.37338"
                                 z3="-0.268323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.224619"
                                 y3="2.095823"
                                 z3="0.222589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.223764"
                                 y3="2.097792"
                                 z3="0.198822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.315956"
                                 y3="-0.096732"
                                 z3="0.314939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.314907"
                                 y3="-0.017754"
                                 z3="-0.384915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.965674"
                                 y3="2.38555"
                                 z3="-0.356042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.965065"
                                 y3="2.249837"
                                 z3="0.829433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.158224"
                                 y3="3.470547"
                                 z3="-0.016473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.157599"
                                 y3="3.38339"
                                 z3="0.74211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.994836"
                                 y3="-3.700905"
                                 z3="-0.069412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.993429"
                                 y3="-3.615664"
                                 z3="-0.82223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.179001"
                                 y3="-2.583908"
                                 z3="0.246676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.177727"
                                 y3="-2.45638"
                                 z3="-0.878613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.481695"
                                 y3="-1.209911"
                                 z3="-1.117264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.480961"
                                 y3="-1.424706"
                                 z3="0.760988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.046849"
                                 y3="-1.147859"
                                 z3="-0.810894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.04593"
                                 y3="-1.295015"
                                 z3="0.477829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H18N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.27229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.767848 0.000000 2.767779 4.746603 0.000000 2.353092 1.370239 3.591394 0.000000 2.353181 3.591592 1.370240 2.346645 0.000000 6.318951 3.637298 8.334706 4.778702 7.086634 0.000000 6.318853 8.334719 3.637288 7.086514 4.778650 11.853788 0.000000 7.343505 4.813481 9.552624 6.055350 8.350210 1.420171 13.123582 0.000000 7.343441 9.552606 4.813509 8.350049 6.055338 13.123550 1.420172 14.361884 0.000000 4.962033 2.390948 7.135692 3.658837 5.964454 1.441589 10.715536 2.460712 11.936714 0.000000 4.961826 7.135727 2.390964 5.964320 3.658857 10.715607 1.441594 11.936821 2.460719 9.525523 0.000000 6.905211 4.142627 8.539783 4.993903 7.211236 1.431462 11.894806 2.450919 13.228381 2.523488 10.867913 0.000000 6.905186 8.539838 4.142585 7.211204 4.993780 11.894800 1.431460 13.228403 2.450906 10.867841 2.523502 11.766179 0.000000 7.254277 5.055672 9.714724 6.400159 8.628682 2.466915 13.343332 1.431484 14.504062 2.821406 12.079352 3.764661 13.595231 0.000000 7.254145 9.714659 5.055722 8.628442 6.400206 13.343295 2.466916 14.504061 1.431485 12.079232 2.821412 13.595208 3.764651 14.506717 0.000000 8.678528 6.066987 10.769047 7.230481 9.516335 2.463220 14.288310 1.431856 15.563546 3.772730 13.144166 2.807873 14.306244 2.489082 15.768876 0.000000 8.678548 10.769048 6.067018 9.516219 7.230444 14.288256 2.463222 15.563520 1.431855 13.144045 3.772736 14.306199 2.807854 15.768848 2.489082 16.729418 0.000000 4.873723 2.871530 7.380518 4.223382 6.370898 2.445474 11.009739 2.814782 12.137405 1.380083 9.733223 3.770413 11.330391 2.424556 12.118676 4.246626 13.413715 0.000000 4.873458 7.380520 2.871610 6.370690 4.223502 11.009824 2.445469 12.137530 2.814782 9.733232 1.380077 11.330475 3.770413 12.118820 2.424558 13.413854 4.246624 9.747108 0.000000 6.156270 4.274333 8.741286 5.635577 7.759763 2.830555 12.374197 2.431914 13.475061 2.436004 11.071820 4.261175 12.729639 1.371293 13.395543 3.739974 14.772468 1.422610 11.014750 0.000000 6.156054 8.741227 4.274405 7.759499 5.635681 12.374212 2.830553 13.475115 2.431913 11.071750 2.436005 12.729663 4.261170 13.395607 1.371292 14.772547 3.739973 11.014661 1.422614 12.248664 0.000000 8.262883 5.506535 9.841050 6.328949 8.496382 2.439474 13.132084 2.815092 14.485439 3.771643 12.141964 1.372698 12.935086 4.246532 14.894188 2.423148 15.530482 4.884710 12.643935 5.077626 14.050325 0.000000 8.262932 9.841103 5.506510 8.496371 6.328818 13.132040 2.439487 14.485420 2.815098 12.141863 3.771661 12.935048 1.372695 14.894167 4.246538 15.530486 2.423148 12.643822 4.884718 14.050263 5.077632 14.066866 0.000000 9.073659 6.349396 10.895924 7.345210 9.580358 2.829218 14.292947 2.435554 15.620017 4.270232 13.236325 2.427935 14.175754 3.742285 15.945882 1.371867 16.715160 5.081379 13.640808 4.867186 15.032254 1.424604 15.342592 0.000000 9.073733 10.895965 6.349413 9.580316 7.345131 14.292898 2.829230 15.619991 2.435560 13.236217 4.270248 14.175711 2.427925 15.945854 3.742291 16.715159 1.371870 13.640685 5.081386 15.032183 4.867192 15.342587 1.424605 16.590181 0.000000 4.042816 1.305074 5.879619 2.307380 4.650894 2.520020 9.388237 3.811129 10.646757 1.478369 8.262850 2.944203 9.465280 4.299503 10.887116 4.983054 11.808129 2.482766 8.594762 3.794571 9.961620 4.316749 10.717751 5.182021 11.840402 0.000000 4.042581 5.879779 1.305063 4.650898 2.307397 9.388429 2.519996 10.646983 3.811115 8.262984 1.478365 9.465455 2.944182 10.887368 4.299506 11.808355 4.983029 8.594899 2.482785 9.961833 3.794587 10.717942 4.316723 11.840602 5.181997 6.957111 0.000000 1.198281 2.384028 2.384025 1.443792 1.443941 6.009444 6.009466 7.188882 7.188918 4.766696 4.766680 6.360247 6.360310 7.334372 7.334366 8.438580 8.438662 5.014259 5.014218 6.390054 6.390015 7.701801 7.701899 8.657578 8.657695 3.583666 3.583671 0.000000 6.421229 3.715167 7.777848 4.312375 6.426683 2.178048 11.020084 3.434321 12.376688 2.753279 10.058466 1.088992 10.817353 4.639894 12.819827 3.896831 13.407823 4.123946 10.613689 4.903680 12.021875 2.138314 11.954949 3.418422 13.220899 2.581509 8.632251 5.725931 0.000000 6.421124 7.777870 3.715021 6.426639 4.312141 11.020046 2.178026 12.376677 3.434305 10.058360 2.753253 10.817323 1.089006 12.819815 4.639872 13.407835 3.896826 10.613571 4.123912 12.021815 4.903650 11.954959 2.138339 13.220913 3.418438 8.632044 2.581443 5.725920 9.845179 0.000000 8.232692 6.124153 10.746668 7.476107 9.683768 3.444122 14.380967 2.175424 15.522964 3.910501 13.098742 4.624409 14.660048 1.089145 15.484821 2.700618 16.802922 3.420418 13.091505 2.145351 14.346320 4.865705 15.965226 4.067474 17.004404 5.388557 11.927886 8.372851 5.577831 13.894070 0.000000 8.232562 10.746563 6.124199 9.683489 7.476151 14.380884 3.444129 15.522915 2.175433 13.098571 3.910509 14.659987 4.624404 15.484767 1.089146 16.802909 2.700630 13.091304 3.420418 14.346197 2.145345 15.965213 4.865718 17.004397 4.067488 11.927586 5.388562 8.372834 13.894045 5.577817 16.448400 0.000000 9.493430 6.969963 11.694573 8.187549 10.470944 3.440695 15.249063 2.174273 16.502785 4.632861 14.072493 3.897153 15.312093 2.698232 16.655923 1.089338 17.694280 4.864406 14.281428 4.064197 15.621203 3.419771 16.551732 2.145167 17.717232 5.939602 12.761942 9.341160 4.986111 14.430498 2.450886 17.676855 0.000000 9.493464 11.694562 6.970012 10.470809 8.187536 15.248999 3.440696 16.502747 2.174270 14.072362 4.632865 15.312040 3.897136 16.655883 2.698227 17.694270 1.089339 14.281276 4.864402 15.621111 4.064192 16.551720 3.419772 17.717225 2.145169 12.761706 5.939579 9.341248 14.430478 4.986107 17.676856 2.450893 18.644170 0.000000 4.054052 2.618234 6.687447 3.872367 5.813806 3.444195 10.299198 3.908194 11.362224 2.152628 8.988090 4.670653 10.724568 3.401522 11.260837 5.340029 12.668294 1.093695 8.900526 2.171956 10.122135 5.870194 12.053027 6.155103 12.976644 2.707415 7.945169 4.392662 4.847158 10.081850 4.307826 12.205453 5.936115 13.496316 0.000000 4.053695 6.687490 2.618375 5.813612 3.872586 10.299365 3.444197 11.362433 3.908196 8.988188 2.152628 10.724725 4.670665 11.261075 3.401521 12.668506 5.340030 8.900623 1.093697 10.122325 2.171954 12.053204 5.870211 12.976830 6.155116 7.945113 2.707458 4.392611 10.082043 4.847133 12.205752 4.307819 13.496541 5.936111 8.019999 0.000000 6.402783 4.924088 9.100085 6.257395 8.238386 3.919985 12.707308 3.429744 13.732955 3.407281 11.364279 5.350801 13.170690 2.147012 13.541997 4.632923 15.066092 2.166435 11.177137 1.089780 12.341700 6.145363 14.507124 5.844269 15.416445 4.648229 10.352321 6.821390 5.974005 12.529309 2.493392 14.448958 4.775624 15.865742 2.469778 10.231650 0.000000 6.402518 9.099987 4.924168 8.238068 6.257533 12.707315 3.919985 13.733003 3.429746 11.364195 3.407283 13.170709 5.350798 13.542055 2.147013 15.066167 4.632924 11.177030 2.166440 12.341689 1.089783 14.507183 6.145371 15.416514 5.844277 10.352088 4.648255 6.821318 12.529365 5.973975 14.449080 2.493384 15.865832 4.775621 10.231436 2.469772 12.339471 0.000000 8.856494 6.130446 10.185243 6.776667 8.820803 3.433163 13.320906 3.903705 14.703089 4.665103 12.417067 2.145364 13.009843 5.335123 15.206899 3.396277 15.679155 5.865134 13.022026 6.146268 14.437864 1.088847 14.079184 2.169318 15.398299 4.966894 10.965269 8.178247 2.478156 11.992080 5.932932 16.288113 4.304113 16.723423 6.804624 12.503547 7.220280 14.961028 0.000000 8.856556 10.185295 6.130389 8.820821 6.776482 13.320832 3.433171 14.703036 3.903710 12.416940 4.665116 13.009773 2.145361 15.206843 5.335129 15.679125 3.396283 13.021889 5.865137 14.437770 6.146272 14.079152 1.088848 15.398271 2.169326 10.965064 4.966858 8.178341 11.992035 2.478185 16.288085 5.932946 16.723399 4.304121 12.503353 6.804637 14.960936 7.220286 14.008767 0.000000 10.140662 7.411196 11.904333 8.369245 10.574688 3.917621 15.255066 3.431436 16.597512 5.358822 14.226704 3.400817 15.088122 4.632670 16.957402 2.146445 17.667844 6.147494 14.664928 5.842251 16.063134 2.170806 16.228362 1.088696 17.500595 6.239559 12.814298 9.696630 4.300155 14.111852 4.776118 18.021566 2.491879 18.681774 7.227556 14.016817 6.771319 16.464064 2.473494 16.240523 0.000000 10.140791 11.904399 7.411226 10.574684 8.369169 15.255019 3.917634 16.597485 3.431440 14.226605 5.358839 15.088080 3.400814 16.957372 4.632672 17.667840 2.146446 14.664814 6.147500 16.063064 5.842254 16.228358 2.170813 17.500594 1.088698 12.814117 6.239535 9.696782 14.111839 4.300184 18.021566 4.776128 18.681778 2.491877 14.016646 7.227568 16.463995 6.771324 16.240549 2.473515 18.391629 0.000000 4.733005 2.149153 6.168223 2.644986 4.886684 2.733366 9.504240 4.119499 10.809645 2.187379 8.496942 2.655881 9.423301 4.866895 11.179987 5.083266 11.884710 3.380233 8.980165 4.579286 10.357795 3.960980 10.607126 5.023357 11.796501 1.100012 7.143598 4.061165 2.008941 8.526102 5.934510 12.234817 6.109744 12.872863 3.706890 8.438822 5.502930 10.838435 4.432291 10.751880 6.017266 12.722877 0.000000 4.732714 6.168604 2.149148 4.886945 2.645014 9.504690 2.733304 10.810135 4.119429 8.497316 2.187368 9.423738 2.655822 11.180498 4.866868 11.885203 5.083152 8.980534 3.380242 10.358252 4.579291 10.607582 3.960878 11.796967 5.023231 7.143830 1.100026 4.061215 8.526566 2.008907 12.235383 5.934493 12.873366 6.109626 8.439086 3.706927 10.838904 5.502957 10.752347 4.432190 12.723321 6.017124 7.214745 0.000000 3.212622 2.103481 3.825190 1.025604 2.540030 4.972642 7.054229 6.335516 8.373471 4.038311 6.087124 4.928815 6.985446 6.855479 8.807166 7.400079 9.437146 4.821366 6.683720 6.223872 8.069540 6.205487 8.198081 7.347554 9.363051 2.566918 4.720975 2.155142 4.091661 6.117352 7.944177 9.874110 8.411332 10.431902 4.605585 6.273300 6.934474 8.651480 6.515089 8.410485 8.325418 10.308189 2.454830 4.800887 0.000000 3.212315 3.825618 2.103455 2.540531 1.025606 7.054609 4.972704 8.373837 6.335572 6.087500 4.038327 6.985804 4.928944 8.807552 6.855500 9.437472 7.400158 6.684079 4.821342 8.069919 6.223860 8.198401 6.205623 9.363346 7.347673 4.721324 2.566936 2.155171 6.117786 4.091772 9.874513 7.944198 10.432214 8.411403 6.273601 4.605535 8.651864 6.934441 8.410808 6.515237 10.308438 8.325553 4.801141 2.454868 2.462151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6215963 0.0422511 0.0397437</array>
                  </module>
               </module>
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                             rows="316">1.13247 0.85919 0.98174 0.81608 1.28557 1.06957 1.05193 0.40632 0.19181 0.35080 1.15988 0.83012 0.90387 0.75982 0.85853 1.07922 0.93799 -0.07668 0.22055 0.25190 1.15988 0.83012 0.90386 0.75984 0.85856 1.13009 0.88711 -0.07669 0.21640 0.25604 1.15919 0.83112 0.83053 0.73097 0.91679 1.01361 1.15888 0.12849 0.24231 0.42685 1.15919 0.83112 0.83053 0.73100 0.91674 0.97771 1.19476 0.12857 0.19574 0.47352 1.17431 0.81373 0.75184 0.47293 0.91906 0.92328 0.78191 -0.13674 -0.09063 0.20500 1.17431 0.81373 0.75185 0.47281 0.91905 0.91719 0.78800 -0.13667 -0.07758 0.19209 1.17432 0.81380 0.75663 0.42625 0.92027 0.92781 0.77476 -0.26854 -0.11801 0.19646 1.17432 0.81380 0.75664 0.42620 0.92026 0.92173 0.78084 -0.26858 -0.11247 0.19104 1.17431 0.81383 0.75643 0.40598 0.89819 0.93390 0.78938 -0.15009 -0.11373 0.20525 1.17431 0.81383 0.75645 0.40587 0.89819 0.92900 0.79427 -0.14991 -0.09957 0.19105 1.17433 0.81397 0.75212 0.52335 0.94413 0.91945 0.77153 0.15291 0.06077 0.25243 1.17433 0.81397 0.75213 0.52327 0.94412 0.91273 0.77825 0.15296 0.07551 0.23767 1.17435 0.81399 0.75501 0.53210 0.94753 0.91903 0.76240 0.19868 0.08824 0.24409 1.17435 0.81399 0.75502 0.53201 0.94750 0.91335 0.76809 0.19875 0.09628 0.23605 1.17436 0.81398 0.75444 0.53458 0.92782 0.93878 0.76123 0.14855 0.12390 0.24433 1.17436 0.81398 0.75444 0.53457 0.92781 0.93219 0.76783 0.14860 0.13282 0.23539 1.17436 0.81399 0.75432 0.55897 0.94165 0.93141 0.75013 0.15569 0.07919 0.21956 1.17436 0.81399 0.75432 0.55889 0.94161 0.92215 0.75942 0.15570 0.07924 0.21957 1.17437 0.81410 0.75419 0.51840 0.91983 0.94920 0.75762 -0.04352 0.15702 0.23908 1.17437 0.81410 0.75419 0.51837 0.91982 0.94151 0.76530 -0.04347 0.16204 0.23402 1.17438 0.81410 0.75442 0.52146 0.91725 0.94606 0.75990 -0.02237 0.15754 0.23741 1.17438 0.81410 0.75442 0.52143 0.91724 0.93733 0.76863 -0.02234 0.16149 0.23344 1.17437 0.81412 0.75415 0.52106 0.92648 0.93671 0.76232 0.09909 0.01852 0.23990 1.17437 0.81412 0.75415 0.52101 0.92646 0.92836 0.77067 0.09910 0.02318 0.23528 1.17430 0.81407 0.75997 0.52235 0.89133 0.90166 0.82754 0.04346 0.24345 0.22237 1.17430 0.81407 0.75997 0.52232 0.89132 0.92093 0.80831 0.04348 0.23029 0.23549 1.17444 0.81445 0.79728 0.09262 0.84444 0.86793 0.79418 0.10283 0.05259 0.13784 0.52117 0.26354 0.52116 0.26355 0.51901 0.23869 0.51901 0.23870 0.51912 0.23920 0.51912 0.23919 0.51229 0.21354 0.51229 0.21355 0.51836 0.24707 0.51836 0.24710 0.51940 0.24995 0.51940 0.24998 0.51922 0.24796 0.51922 0.24796 0.51643 0.27601 0.51643 0.27603 0.49375 0.22793 0.49376 0.22794</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0023 -5.4014 -0.6165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4365</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.7048 -145.0262 -169.3437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0429 0.3995 2.9578</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6534 2.3321 -21.9855 -0.0429 0.3995 2.9578</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1169 6.3024 17.0141 -2.8616 15.9734 5.3578 2.9938 7.7839 2.8970 12.6719</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27574.0977 -2038.4431 -303.5913 61.7194 -535.7059 9.7205 -75.7530 -15.7800 -125.9954 -4985.9475 -5933.9780 -458.1094 109.0699 -25.8822 -4.8032</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000193"
                                 y3="2.061178"
                                 z3="0.251623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.403985"
                                 y3="0.58502"
                                 z3="0.128413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.402526"
                                 y3="0.595914"
                                 z3="0.021323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.160538"
                                 y3="0.016179"
                                 z3="-0.032088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.16011"
                                 y3="0.004888"
                                 z3="0.066615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.983968"
                                 y3="-0.490433"
                                 z3="-0.113653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.983851"
                                 y3="-0.498978"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.301762"
                                 y3="0.10452"
                                 z3="0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.299214"
                                 y3="0.117136"
                                 z3="-0.10514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.816213"
                                 y3="0.35268"
                                 z3="0.077151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.814267"
                                 y3="0.362386"
                                 z3="-0.026278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.914749"
                                 y3="-1.888053"
                                 z3="-0.439488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.919168"
                                 y3="-1.934128"
                                 z3="-0.040979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.423294"
                                 y3="1.492737"
                                 z3="0.361804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.416596"
                                 y3="1.544163"
                                 z3="-0.123462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.470179"
                                 y3="-0.707471"
                                 z3="-0.155416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.469403"
                                 y3="-0.713155"
                                 z3="-0.135775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.989474"
                                 y3="1.714598"
                                 z3="0.40212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.983435"
                                 y3="1.762836"
                                 z3="-0.046128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.283571"
                                 y3="2.281923"
                                 z3="0.544727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.2751"
                                 y3="2.351235"
                                 z3="-0.094403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.07038"
                                 y3="-2.653647"
                                 z3="-0.615265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.076492"
                                 y3="-2.716519"
                                 z3="-0.071638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.36363"
                                 y3="-2.061015"
                                 z3="-0.473761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.367258"
                                 y3="-2.103766"
                                 z3="-0.119455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.456748"
                                 y3="-0.185452"
                                 z3="-0.069752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.456602"
                                 y3="-0.197886"
                                 z3="0.02471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.000298"
                                 y3="0.823965"
                                 z3="0.110572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.944255"
                                 y3="-2.380866"
                                 z3="-0.555006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.950673"
                                 y3="-2.442856"
                                 z3="-0.005299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.424906"
                                 y3="1.925814"
                                 z3="0.468411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.416474"
                                 y3="1.992448"
                                 z3="-0.16039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.455456"
                                 y3="-0.239548"
                                 z3="-0.042022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.452713"
                                 y3="-0.229213"
                                 z3="-0.172869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.095059"
                                 y3="2.330235"
                                 z3="0.539482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.087492"
                                 y3="2.390952"
                                 z3="-0.021748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.38101"
                                 y3="3.343125"
                                 z3="0.796857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.369267"
                                 y3="3.442183"
                                 z3="-0.107592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.98725"
                                 y3="-3.71759"
                                 z3="-0.863657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.996555"
                                 y3="-3.80924"
                                 z3="-0.059234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.261887"
                                 y3="-2.671541"
                                 z3="-0.614943">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.266957"
                                 y3="-2.727903"
                                 z3="-0.143242">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.339661"
                                 y3="-1.247869"
                                 z3="-0.355883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.341858"
                                 y3="-1.297669"
                                 z3="0.066173">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.070056"
                                 y3="-0.974362"
                                 z3="-0.310868">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.07031"
                                 y3="-1.023057"
                                 z3="0.114682">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H18N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.27229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.823551 0.000000 2.823666 4.807716 0.000000 2.368315 1.376772 3.610314 0.000000 2.368303 3.611530 1.376575 2.322774 0.000000 6.515345 3.745861 8.457638 4.850647 7.163497 0.000000 6.515966 8.459601 3.745752 7.162979 4.851535 11.967961 0.000000 7.562383 4.922234 9.716727 6.142194 8.462530 1.453199 13.299605 0.000000 7.562269 9.717279 4.921664 8.460670 6.142531 13.297072 1.453337 14.601626 0.000000 5.113068 2.423934 7.223051 3.672754 5.986444 1.452893 10.834410 2.498314 12.119087 0.000000 5.112939 7.223341 2.423489 5.984830 3.672778 10.832212 1.452845 12.118914 2.498264 9.631041 0.000000 7.145351 4.331751 8.692497 5.137567 7.341185 1.436767 11.985545 2.473160 13.369420 2.548447 10.970278 0.000000 7.147512 8.697682 4.332640 7.343434 5.140038 11.990587 1.436686 13.377385 2.473121 10.976878 2.548529 11.840715 0.000000 7.445649 5.106063 9.872535 6.446509 8.716401 2.496134 13.560716 1.432006 14.794003 2.859655 12.295780 3.787812 13.781398 0.000000 7.444242 9.870522 5.105002 8.712653 6.445860 13.554143 2.496344 14.789416 1.431964 12.292335 2.859748 13.769704 3.787823 14.847911 0.000000 8.920301 6.208849 10.951975 7.346409 9.659152 2.496016 14.455876 1.435158 15.791018 3.811755 13.328082 2.829257 14.441991 2.490863 16.045575 0.000000 8.920821 10.953794 6.208489 9.658077 7.347265 14.455104 2.496037 15.793240 1.435153 13.330001 3.811666 14.435250 2.829038 16.052768 2.490791 16.939594 0.000000 5.003568 2.834716 7.485861 4.211165 6.391639 2.473298 11.203734 2.841825 12.402461 1.410832 9.905823 3.813599 11.511212 2.444244 12.418367 4.276982 13.686660 0.000000 5.001421 7.482760 2.833258 6.387442 4.209621 11.196683 2.473202 12.396863 2.841591 9.901356 1.410770 11.500180 3.813550 12.416372 2.444191 13.678965 4.276744 9.983094 0.000000 6.294083 4.254878 8.863682 5.631321 7.798838 2.865168 12.593011 2.457766 13.769556 2.468552 11.277087 4.300397 12.923815 1.398300 13.736278 3.769341 15.069300 1.420170 11.294423 0.000000 6.291515 8.859779 4.253396 7.793914 5.629778 12.584125 2.865312 13.762083 2.457666 11.271242 2.468643 12.910580 4.300451 13.732849 1.398293 15.059305 3.769239 11.293470 1.420191 12.575115 0.000000 8.542167 5.728635 10.034980 6.511090 8.676044 2.472124 13.242671 2.842545 14.643179 3.820825 12.275512 1.397324 13.022130 4.274542 15.090923 2.441004 15.667810 4.944371 12.850046 5.130741 14.262608 0.000000 8.544610 10.040897 5.729469 8.678587 6.513735 13.248881 2.472164 14.652755 2.842592 12.283263 3.820913 13.022827 1.397309 15.104618 4.274549 15.676169 2.440856 12.862611 4.944305 14.277801 5.130777 14.157453 0.000000 9.352312 6.548395 11.100202 7.509616 9.760204 2.873881 14.438306 2.464339 15.817866 4.325921 13.406345 2.455220 14.289917 3.769822 16.190600 1.394553 16.890291 5.138808 13.890603 4.921897 15.293929 1.429591 15.459261 0.000000 9.354073 11.104534 6.548749 9.761183 7.511592 14.441625 2.874021 15.824591 2.464412 13.411811 4.326006 14.287220 2.455214 16.202097 3.769769 16.895272 1.394452 13.901590 5.138700 15.307586 4.921868 15.455382 1.429625 16.734693 0.000000 4.135021 1.319547 5.911845 2.305353 4.622792 2.545935 9.445814 3.857277 10.760275 1.469460 8.289252 3.012860 9.537636 4.328515 11.010180 5.041263 11.938002 2.486383 8.662163 3.802164 10.057050 4.409978 10.833072 5.268629 11.978710 0.000000 4.135733 5.913559 1.319548 4.622449 2.305807 9.446115 2.546401 10.762616 3.857689 8.291281 1.469612 9.533854 3.013816 11.015624 4.328769 11.939021 5.041768 8.668116 2.486094 10.064335 3.802123 10.828558 4.410941 11.976544 5.269506 6.914006 0.000000 1.245228 2.415600 2.415271 1.420925 1.421045 6.130434 6.130903 7.337243 7.336826 4.839035 4.838577 6.529804 6.532238 7.457294 7.455453 8.611325 8.611577 5.076426 5.073818 6.464801 6.461826 7.912438 7.915124 8.866220 8.867948 3.605341 3.605789 0.000000 6.695234 3.964406 7.947865 4.509521 6.583427 2.202165 11.100181 3.475578 12.503796 2.808610 10.150554 1.094563 10.884749 4.689453 12.976237 3.923272 13.523433 4.206062 10.769784 4.974413 12.185191 2.144399 12.035143 3.435262 13.321519 2.695921 8.699188 5.929304 0.000000 6.698015 7.954678 3.965840 6.587448 4.512758 11.108108 2.201974 12.514499 3.475510 10.159423 2.808635 10.888238 1.094559 12.989947 4.689463 13.533417 3.923054 10.782251 4.206018 12.199767 4.974471 12.038364 2.144388 13.328012 3.435268 8.705444 2.696858 5.932762 9.910380 0.000000 8.428589 6.177768 10.917958 7.527831 9.783861 3.483565 14.620770 2.183794 15.838188 3.956071 13.340342 4.655185 14.863078 1.096425 15.857149 2.706547 17.109847 3.442558 13.419200 2.172085 14.716927 4.896994 16.190622 4.097102 17.278885 5.424911 12.077964 8.503889 5.631146 14.078913 0.000000 8.427025 10.915429 6.176642 9.779635 7.527067 14.612994 3.483641 15.832380 2.183602 13.336014 3.956132 14.849920 4.654975 15.856249 1.096394 17.101130 2.706233 13.420620 3.442605 14.719793 2.172225 16.175158 4.896713 17.265591 4.096714 12.071655 5.425141 8.501813 14.063807 5.630964 16.853246 0.000000 9.735583 7.101564 11.887546 8.298865 10.618936 3.481279 15.441493 2.182263 16.758585 4.678409 14.282422 3.925832 15.467730 2.700662 16.966272 1.096622 17.931360 4.894992 14.577076 4.094258 15.942563 3.441666 16.716506 2.167077 17.920112 5.999016 12.912298 9.516005 5.019893 14.573691 2.451809 18.011155 0.000000 9.735683 11.888441 7.100964 10.617022 8.299363 15.439005 3.481298 16.759052 2.182225 14.282975 4.678318 15.459034 3.925566 16.972053 2.700570 17.929280 1.096574 14.583750 4.894769 15.951532 4.094154 16.705873 3.441419 17.912792 2.166798 12.909947 5.999447 9.515721 14.561880 5.019628 18.018453 2.451475 18.908625 0.000000 4.113780 2.464647 6.744995 3.780603 5.766077 3.456983 10.485393 3.936270 11.625093 2.155119 9.141587 4.697192 10.899838 3.436585 11.557491 5.371426 12.945420 1.094466 9.115039 2.189052 10.389536 5.918197 12.273823 6.207289 13.244013 2.665950 7.980224 4.384048 4.910551 10.242287 4.349274 12.535644 5.972922 13.805808 0.000000 4.110067 6.739675 2.462343 5.760337 3.777655 10.475931 3.456739 11.616617 3.936032 9.134567 2.154833 10.887113 4.696991 11.552147 3.436616 12.934960 5.371185 9.111994 1.094458 10.387095 2.189174 12.259623 5.918012 13.230826 6.207127 7.972184 2.665007 4.379839 10.228738 4.910301 12.530632 4.349495 13.796065 5.972746 8.202000 0.000000 6.531118 4.885764 9.235752 6.245722 8.279226 3.960157 12.976090 3.452716 14.084357 3.450990 11.614499 5.395477 13.410658 2.167847 13.944790 4.656047 15.422645 2.178139 11.504719 1.095086 12.726167 6.199241 14.784381 5.894911 15.748639 4.664030 10.483968 6.894247 6.054409 12.748650 2.508817 14.889801 4.794944 16.260651 2.513516 10.543543 0.000000 6.527344 9.229790 4.883944 8.272918 6.243449 12.964101 3.960298 14.073256 3.452643 11.605780 3.451056 13.394724 5.395531 13.937553 2.167863 15.408798 4.655986 11.500667 2.178191 12.722658 1.095084 14.766211 6.199280 15.731418 5.894884 10.474337 4.663821 6.890140 12.732001 6.054466 14.882833 2.509099 16.247501 4.794899 10.543114 2.513752 12.782699 0.000000 9.135480 6.364195 10.370988 6.970158 9.005650 3.461737 13.388848 3.938245 14.811601 4.708038 12.514920 2.162726 13.055005 5.370233 15.352678 3.429505 15.762759 5.924692 13.190934 6.202651 14.605216 1.095712 14.121554 2.188763 15.457010 5.056751 11.056743 8.390014 2.460879 12.036433 5.974050 16.443048 4.343259 16.820177 6.849070 12.675686 7.278636 15.173349 0.000000 9.138541 10.378578 6.365295 9.009592 6.973342 13.398187 3.461707 14.824566 3.938292 12.525242 4.708071 13.058995 2.162670 15.369460 5.370241 15.774983 3.429414 13.205701 5.924597 14.622886 6.202676 14.125269 1.095711 15.464909 2.188857 11.063612 5.057687 8.393532 12.036154 2.460802 16.461796 5.973775 16.834835 4.343065 12.691553 6.848827 15.193699 7.278666 14.007224 0.000000 10.436884 7.628145 12.130112 8.555432 10.781736 3.969040 15.409899 3.459369 16.801984 5.421155 14.411432 3.442088 15.209788 4.655714 17.210041 2.166919 17.845546 6.206944 14.930387 5.895084 16.336990 2.191580 16.347472 1.095236 17.645244 6.338574 12.972590 9.925823 4.327821 14.227468 4.796860 18.288900 2.506052 18.878471 7.283308 14.289390 6.816806 16.791903 2.515960 16.307671 0.000000 10.438930 12.135078 7.628581 10.783088 8.557636 15.414209 3.969193 16.809991 3.459438 14.417844 5.421255 15.207804 3.442125 17.223046 4.655617 17.851842 2.166877 14.942524 6.206828 16.352081 5.895017 16.344323 2.191664 17.646290 1.095249 12.975442 6.339512 9.927850 14.221411 4.327884 18.303912 4.796387 18.887321 2.505759 14.303647 7.283151 16.810711 6.816732 16.300237 2.516162 18.534933 0.000000 4.740349 2.114123 6.042725 2.539928 4.689973 2.761294 9.358347 4.204487 10.729015 2.220243 8.317939 2.654789 9.289566 4.970116 11.115149 5.162793 11.823213 3.474574 8.856310 4.683710 10.269643 3.995216 10.523021 5.090713 11.740545 1.106486 6.887417 3.957451 1.974349 8.383349 6.050739 12.196089 6.206301 12.834173 3.764988 8.277395 5.626352 10.785245 4.434215 10.652981 6.096451 12.694980 0.000000 4.741893 6.046743 2.114241 4.691207 2.540999 9.362424 2.762782 10.735639 4.206149 8.323334 2.220883 9.289188 2.656895 11.124848 4.971465 11.828848 5.164703 8.865534 3.474778 10.280631 4.684464 10.522249 3.997452 11.742771 5.093024 6.890322 1.106531 3.958953 8.379669 1.976069 12.206939 6.052102 12.841439 6.208164 8.288151 3.764257 10.798381 5.626865 10.649463 4.436274 12.696686 6.098870 6.695021 0.000000 3.267339 2.098572 3.825563 1.032993 2.464764 4.941620 7.074500 6.333700 8.442651 3.993156 6.040955 4.931778 7.059975 6.848554 8.854453 7.406566 9.544640 4.806318 6.648841 6.206140 8.065840 6.238313 8.334182 7.375878 9.506580 2.525236 4.605014 2.134472 4.128835 6.204758 7.944314 9.940767 8.421827 10.550022 4.560055 6.165162 6.933540 8.653942 6.545538 8.553951 8.371319 10.486030 2.286469 4.439782 0.000000 3.267603 3.828423 2.098709 2.465408 1.032978 7.078040 4.944359 8.448067 6.336214 6.045263 3.994564 7.060196 4.936164 8.861805 6.850013 9.549527 7.409814 6.655700 4.806205 8.073871 6.206401 8.334415 6.243137 9.509092 7.380258 4.607586 2.526538 2.134879 6.202186 4.133697 9.948873 7.945758 10.556050 8.424818 6.173010 4.558230 8.663202 6.933017 8.552305 6.550836 10.488286 8.376040 4.440700 2.288601 2.182803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5914090 0.0411439 0.0385314</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 281 281 282 282 282 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 13604 LenP2D= 42126.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 4.19D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 279 280 280 280 280 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.41417551076</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.24050599105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173669519717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.74614575999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.505639768940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.82109666105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074950901065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85762843715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036531776097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86335469506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005726257915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86400443409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649739025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86405084291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046408817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86406998541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019142503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86420450644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134521035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86420847630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003969855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86420542178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003054518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421176993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006348155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421187834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421188117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421188121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421188128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86421188134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1179.86421188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.175129898771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.935474616885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.485640988605e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322002 IEndB=      322002 NGot=   939524096 MDV=   939318907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318907 LenY=   939218610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.97486417e-04 -2.12509124e+00 -2.42556194e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000901 0.066052563 0.007565472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001725383 0.000717045 0.000254374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734468 0.000747373 -0.000116402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013683619 0.012053568 0.003524156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013698269 0.012530165 -0.000657860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010425529 -0.004477002 -0.003626086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010434725 -0.005089460 0.002548618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015882759 0.007605482 0.002021300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015886982 0.007806542 -0.000301756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008745765 -0.019172739 -0.004418503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008733709 -0.019725534 -0.000057158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014209256 0.008335908 -0.002381741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014248504 0.007608285 0.004222886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014665297 -0.010237585 0.001800937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014697882 -0.009570854 -0.004063985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167720 0.015738460 0.000440704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169267 0.015500046 0.003123542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012880 0.020801508 0.002683985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004004 0.020899418 0.002082898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015025386 0.011795239 -0.000804069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014994185 0.011321127 0.003440278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012017234 -0.011064660 0.001462190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011991124 -0.010462523 -0.003908199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641629 -0.016478970 -0.000032069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638541 -0.016104032 -0.003686430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015685162 0.005076778 0.003289188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015708992 0.005687228 -0.002081930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012543 -0.081766970 -0.009373700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116100 -0.003750627 0.000719076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002127211 -0.003543322 -0.001550434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004445500 0.002049872 0.000581965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004433625 0.002131386 -0.000079303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004236039 0.002197113 0.000729384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004227465 0.002298031 -0.000198990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002068308 -0.002461792 -0.000834376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070588 -0.002570451 0.000266778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153083 0.003690876 -0.000048867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154552 0.003587300 0.000875051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197415 -0.004624733 -0.000220145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001195099 -0.004561776 -0.000826748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004337687 -0.001847651 0.000587121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343052 -0.001677355 -0.000996821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007899365 -0.004270553 -0.000868822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007882012 -0.004351991 -0.000127964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001814273 -0.004111582 -0.001388916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807563 -0.004309153 0.000431377</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081766970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011791784</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88196349747</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198805322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024555749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198810361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198811741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198814798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198814907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198814912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88198814905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1179.88198815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.174063431520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.889104357578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.462924965188e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322002 IEndB=      322002 NGot=   939524096 MDV=   939318907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318907 LenY=   939218610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="316">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.742320 -14.075744 -14.075720 -14.051095 -14.051052 -10.040279 -9.949545 -9.949514 -9.927658 -9.927593 -9.926494 -9.926431 -9.922733 -9.922669 -9.914798 -9.914733 -9.914441 -9.914376 -9.912716 -9.912648 -9.912245 -9.912169 -9.911392 -9.911314 -9.909826 -9.909757 -9.906144 -9.906032 -0.990696 -0.945092 -0.926880 -0.817134 -0.803670 -0.796957 -0.769389 -0.750644 -0.744915 -0.715249 -0.706762 -0.676965 -0.676839 -0.667108 -0.658414 -0.617122 -0.592500 -0.572320 -0.568533 -0.567312 -0.559917 -0.559476 -0.550063 -0.539080 -0.507421 -0.488918 -0.483230 -0.469162 -0.461231 -0.457114 -0.455312 -0.441534 -0.441047 -0.419156 -0.406866 -0.402130 -0.393940 -0.393578 -0.385178 -0.383400 -0.377401 -0.374972 -0.374855 -0.363457 -0.359659 -0.356430 -0.355982 -0.351232 -0.334677 -0.334583 -0.325139 -0.301683 -0.301592 -0.299792 -0.299248 -0.298896 -0.294340 -0.272847 -0.267980 -0.245063 -0.241169 -0.229987 -0.228174 -0.227585 -0.226236 -0.220906 -0.192332 -0.183910 -0.099481 -0.089183 -0.057116 -0.051637 -0.046052 -0.045268 -0.001516 0.008895 0.009790 0.013064 0.049315 0.049827 0.053416 0.062392 0.085059 0.087983 0.106819 0.107616 0.113066 0.121114 0.121206 0.123238 0.127160 0.127455 0.134889 0.135528 0.135850 0.137358 0.145893 0.146499 0.168242 0.182185 0.182775 0.189327 0.192943 0.193802 0.207835 0.212035 0.217462 0.217665 0.224037 0.225714 0.227125 0.232316 0.248394 0.248692 0.250088 0.252208 0.262356 0.270810 0.271520 0.271961 0.275949 0.276798 0.281046 0.291165 0.294513 0.294729 0.295858 0.305502 0.308059 0.311052 0.325239 0.329317 0.331502 0.333848 0.336265 0.339423 0.345459 0.346728 0.349125 0.353673 0.353919 0.363992 0.365516 0.370835 0.372283 0.374108 0.375816 0.383050 0.383698 0.385782 0.391753 0.394439 0.395861 0.396086 0.399059 0.406759 0.407052 0.413552 0.419373 0.419653 0.420010 0.426020 0.427354 0.434967 0.438255 0.438554 0.442518 0.459800 0.460450 0.476219 0.481373 0.491084 0.493510 0.506017 0.506136 0.512236 0.518866 0.537137 0.549072 0.556977 0.557193 0.567732 0.571276 0.576733 0.583007 0.583264 0.602702 0.603587 0.609759 0.615448 0.622824 0.628109 0.630369 0.631388 0.635055 0.642353 0.642556 0.669200 0.679564 0.709733 0.722067 0.723060 0.733058 0.736924 0.751586 0.772312 0.773738 0.784650 0.785033 0.819200 0.827732 0.828258 0.830565 0.863048 0.882964 0.922196 0.930504 0.934662 0.941386 0.944260 0.960052 0.965902 0.967030 0.971636 0.987316 0.987374 0.990954 1.000339 1.014785 1.023952 1.025205 1.038419 1.077193 1.084709 1.098014 1.116496 1.122766 1.135045 1.152508 1.183627 1.189465 1.192604 1.210409 1.221437 1.230504 1.248990 1.259323 1.300640 1.301235 1.319753 1.340816 1.364508 1.372938 1.462419 1.463189 1.475528 1.481199 1.522710 1.567016 1.654191 22.257174 22.259710 22.352901 22.471113 22.471229 22.548105 22.548486 22.564299 22.564382 22.595598 22.598038 22.621550 22.622230 22.663853 22.664695 22.691107 22.691359 22.729077 22.731065 22.759868 22.760072 22.788043 22.788321 31.413292 31.417556 31.517613 31.547493 41.533998</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.117316 22.045504 22.045509 22.046499 22.046514 15.959874 15.953403 15.953419 15.953900 15.953902 15.953939 15.953941 15.953680 15.953682 15.954535 15.954559 15.955434 15.955408 15.955059 15.955071 15.954997 15.954975 15.954278 15.954275 15.955299 15.955299 15.954113 15.954106 2.186661 2.059068 2.475071 1.870659 1.512942 1.591600 1.817071 1.533168 1.634586 1.607011 1.694971 1.643827 1.643905 1.664981 1.706668 1.724014 1.641052 1.646039 1.510705 1.481176 1.512614 1.522146 1.416732 1.517677 1.571792 1.449494 1.372889 1.140675 1.401578 1.438120 1.409457 1.204069 1.211908 1.360705 1.399930 1.427967 1.358801 1.351318 1.294364 1.332896 1.329957 1.439451 1.441904 2.317090 0.959778 1.321436 1.402367 1.089342 1.337745 1.338140 1.373875 1.511943 1.511045 1.457735 1.452619 1.067938 1.143379 1.156017 1.324428 1.843295 1.875349 1.588228 1.213459 1.213340 1.332291 2.402334 1.478163 1.510275 1.587278 1.603744 1.465970 1.487503 1.445138 1.481390 2.061460 1.472615 1.552863 1.809242 1.563698 1.610753 1.399713 1.843917 1.376177 1.842006 1.281090 1.294231 1.430426 1.193365 1.397847 1.237736 1.172091 1.162803 2.083349 1.814104 1.906734 1.801704 1.110340 1.131252 1.387639 1.744887 1.363598 1.409137 1.400423 1.360674 1.456698 1.370988 1.108177 1.099532 1.190524 1.050967 1.411762 1.243055 1.244513 1.170422 1.187406 1.313187 1.720192 1.304609 1.315466 1.764455 1.691959 1.571179 1.415490 2.098364 1.406700 1.321217 1.352072 1.231971 1.474882 2.250025 2.417359 1.454717 1.477843 1.910527 1.656965 1.955518 1.846629 1.529711 1.408849 1.558226 1.576560 2.275292 2.284569 1.624106 1.482456 1.425065 1.540764 1.456777 1.693092 1.436063 2.015571 2.244600 1.634720 1.574641 1.988331 1.879908 2.022894 2.198263 1.623162 1.515678 1.922565 2.477479 2.563367 2.514070 1.936504 2.365850 1.582279 1.918611 2.025324 2.048240 2.106919 1.588158 1.570875 3.019700 2.177741 1.834092 2.558808 1.970257 2.255867 1.713697 1.985224 2.239115 1.646119 2.323846 2.414429 2.509343 2.522066 2.363609 2.673261 2.239819 2.180099 2.297477 2.269031 2.245945 2.133026 3.463473 3.454733 2.558990 2.628800 2.623329 2.654953 2.680545 2.485307 2.448723 2.254830 2.061307 2.327050 2.310142 2.773568 2.654592 2.415290 2.404655 2.287727 2.762056 2.814995 2.841383 2.808286 2.967329 3.009372 2.939417 2.907565 2.936040 2.901158 2.864570 2.905868 2.924136 2.911372 2.890528 2.915403 2.832855 2.905634 2.825435 2.650561 2.714560 2.530739 2.663797 2.649871 2.688415 2.646360 2.738585 2.565710 2.801935 2.989301 3.173078 3.066755 2.698010 2.777309 2.829798 2.882253 3.582229 3.778039 2.795084 2.764579 2.900849 2.899618 3.032228 2.948820 3.782696 4.016142 5.072996 57.413298 57.413549 57.396994 57.406581 57.406614 57.408336 57.408408 57.400804 57.400711 57.407132 57.407460 57.404182 57.404144 57.401071 57.401041 57.402379 57.402272 57.398373 57.398337 57.389429 57.389403 57.376308 57.376322 80.090716 80.093535 80.046241 80.048657 105.847170</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.174063431520D+03</scalar>
               </module>
            </module>
         </module>
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                        x3="7.07649207"
                        y3="-2.71651885"
                        z3="-0.0716384"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.36362965"
                        y3="-2.06101476"
                        z3="-0.47376057"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.3672575"
                        y3="-2.10376562"
                        z3="-0.11945485"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.45674768"
                        y3="-0.18545157"
                        z3="-0.06975248"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.4566021"
                        y3="-0.19788569"
                        z3="0.02470964"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.00029831"
                        y3="0.82396489"
                        z3="0.11057188"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.94425514"
                        y3="-2.38086563"
                        z3="-0.55500633"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.95067303"
                        y3="-2.44285633"
                        z3="-0.00529897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.42490614"
                        y3="1.9258135"
                        z3="0.46841117"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.41647391"
                        y3="1.9924481"
                        z3="-0.16039005"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.4554561"
                        y3="-0.23954832"
                        z3="-0.04202172"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.45271325"
                        y3="-0.22921349"
                        z3="-0.17286859"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.09505877"
                        y3="2.33023513"
                        z3="0.5394819"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.08749242"
                        y3="2.39095201"
                        z3="-0.02174803"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.38100995"
                        y3="3.34312525"
                        z3="0.79685687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.36926686"
                        y3="3.44218333"
                        z3="-0.10759177"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.98724994"
                        y3="-3.71759032"
                        z3="-0.86365737"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.99655549"
                        y3="-3.8092402"
                        z3="-0.0592336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.26188729"
                        y3="-2.671541"
                        z3="-0.61494271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.26695659"
                        y3="-2.72790254"
                        z3="-0.1432415"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.339661"
                        y3="-1.247869"
                        z3="-0.35588295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.34185773"
                        y3="-1.29766948"
                        z3="0.0661732"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.07005564"
                        y3="-0.9743616"
                        z3="-0.31086786"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.0703096"
                        y3="-1.02305657"
                        z3="0.1146822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.27229999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241317</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H18N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00019"
                        y3="2.06118"
                        z3="0.25162"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.40399"
                        y3="0.58502"
                        z3="0.12841"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.40253"
                        y3="0.59591"
                        z3="0.02132"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.16054"
                        y3="0.01618"
                        z3="-0.03209"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.16011"
                        y3="0.00489"
                        z3="0.06662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.98397"
                        y3="-0.49043"
                        z3="-0.11365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.98385"
                        y3="-0.49898"
                        z3="-0.0560"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-7.30176"
                        y3="0.10452"
                        z3="0.03207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.29921"
                        y3="0.11714"
                        z3="-0.10514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.81621"
                        y3="0.35268"
                        z3="0.07715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.81427"
                        y3="0.36239"
                        z3="-0.02628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.91475"
                        y3="-1.88805"
                        z3="-0.43949"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.91917"
                        y3="-1.93413"
                        z3="-0.04098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.42329"
                        y3="1.49274"
                        z3="0.3618"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.4166"
                        y3="1.54416"
                        z3="-0.12346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.47018"
                        y3="-0.70747"
                        z3="-0.15542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.4694"
                        y3="-0.71316"
                        z3="-0.13578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.98947"
                        y3="1.7146"
                        z3="0.40212"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.98344"
                        y3="1.76284"
                        z3="-0.04613"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.28357"
                        y3="2.28192"
                        z3="0.54473"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2751"
                        y3="2.35123"
                        z3="-0.0944"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.07038"
                        y3="-2.65365"
                        z3="-0.61527"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.07649"
                        y3="-2.71652"
                        z3="-0.07164"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.36363"
                        y3="-2.06101"
                        z3="-0.47376"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.36726"
                        y3="-2.10377"
                        z3="-0.11946"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.45675"
                        y3="-0.18545"
                        z3="-0.06975"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.4566"
                        y3="-0.19789"
                        z3="0.02471"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.0003"
                        y3="0.82397"
                        z3="0.11057"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.94426"
                        y3="-2.38087"
                        z3="-0.55501"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.95067"
                        y3="-2.44286"
                        z3="-0.0053"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.42491"
                        y3="1.92581"
                        z3="0.46841"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.41647"
                        y3="1.99245"
                        z3="-0.16039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.45546"
                        y3="-0.23955"
                        z3="-0.04202"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.45271"
                        y3="-0.22921"
                        z3="-0.17287"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.09506"
                        y3="2.33024"
                        z3="0.53948"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.08749"
                        y3="2.39095"
                        z3="-0.02175"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.38101"
                        y3="3.34313"
                        z3="0.79686"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.36927"
                        y3="3.44218"
                        z3="-0.10759"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.98725"
                        y3="-3.71759"
                        z3="-0.86366"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.99656"
                        y3="-3.80924"
                        z3="-0.05923"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.26189"
                        y3="-2.67154"
                        z3="-0.61494"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.26696"
                        y3="-2.7279"
                        z3="-0.14324"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.33966"
                        y3="-1.24787"
                        z3="-0.35588"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.34186"
                        y3="-1.29767"
                        z3="0.06617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.07006"
                        y3="-0.97436"
                        z3="-0.31087"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.07031"
                        y3="-1.02306"
                        z3="0.11468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C23H18N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.27229999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18339.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000241317-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241317</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000091 0.000026 0.089846 0.025495</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.338527e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2072.2339401773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000193"
                                 y3="2.061178"
                                 z3="0.251623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.403985"
                                 y3="0.58502"
                                 z3="0.128413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.402526"
                                 y3="0.595914"
                                 z3="0.021323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.160538"
                                 y3="0.016179"
                                 z3="-0.032088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.16011"
                                 y3="0.004888"
                                 z3="0.066615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.983968"
                                 y3="-0.490433"
                                 z3="-0.113653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.983851"
                                 y3="-0.498978"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.301762"
                                 y3="0.10452"
                                 z3="0.032069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.299214"
                                 y3="0.117136"
                                 z3="-0.10514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.816213"
                                 y3="0.35268"
                                 z3="0.077151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.814267"
                                 y3="0.362386"
                                 z3="-0.026278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.914749"
                                 y3="-1.888053"
                                 z3="-0.439488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.919168"
                                 y3="-1.934128"
                                 z3="-0.040979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.423294"
                                 y3="1.492737"
                                 z3="0.361804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.416596"
                                 y3="1.544163"
                                 z3="-0.123462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.470179"
                                 y3="-0.707471"
                                 z3="-0.155416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.469403"
                                 y3="-0.713155"
                                 z3="-0.135775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.989474"
                                 y3="1.714598"
                                 z3="0.40212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.983435"
                                 y3="1.762836"
                                 z3="-0.046128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.283571"
                                 y3="2.281923"
                                 z3="0.544727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.2751"
                                 y3="2.351235"
                                 z3="-0.094403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.07038"
                                 y3="-2.653647"
                                 z3="-0.615265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.076492"
                                 y3="-2.716519"
                                 z3="-0.071638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.36363"
                                 y3="-2.061015"
                                 z3="-0.473761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.367258"
                                 y3="-2.103766"
                                 z3="-0.119455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.456748"
                                 y3="-0.185452"
                                 z3="-0.069752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.456602"
                                 y3="-0.197886"
                                 z3="0.02471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.000298"
                                 y3="0.823965"
                                 z3="0.110572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.944255"
                                 y3="-2.380866"
                                 z3="-0.555006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.950673"
                                 y3="-2.442856"
                                 z3="-0.005299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.424906"
                                 y3="1.925814"
                                 z3="0.468411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.416474"
                                 y3="1.992448"
                                 z3="-0.16039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.455456"
                                 y3="-0.239548"
                                 z3="-0.042022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.452713"
                                 y3="-0.229213"
                                 z3="-0.172869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.095059"
                                 y3="2.330235"
                                 z3="0.539482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.087492"
                                 y3="2.390952"
                                 z3="-0.021748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.38101"
                                 y3="3.343125"
                                 z3="0.796857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.369267"
                                 y3="3.442183"
                                 z3="-0.107592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.98725"
                                 y3="-3.71759"
                                 z3="-0.863657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.996555"
                                 y3="-3.80924"
                                 z3="-0.059234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.261887"
                                 y3="-2.671541"
                                 z3="-0.614943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.266957"
                                 y3="-2.727903"
                                 z3="-0.143242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.339661"
                                 y3="-1.247869"
                                 z3="-0.355883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.341858"
                                 y3="-1.297669"
                                 z3="0.066173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.070056"
                                 y3="-0.974362"
                                 z3="-0.310868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.07031"
                                 y3="-1.023057"
                                 z3="0.114682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H18N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.27229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.823551 0.000000 2.823667 4.807716 0.000000 2.368314 1.376772 3.610314 0.000000 2.368303 3.611529 1.376576 2.322774 0.000000 6.515344 3.745861 8.457639 4.850648 7.163497 0.000000 6.515966 8.459601 3.745752 7.162978 4.851535 11.967961 0.000000 7.562382 4.922233 9.716727 6.142194 8.462529 1.453198 13.299604 0.000000 7.562270 9.717280 4.921664 8.460670 6.142532 13.297072 1.453338 14.601626 0.000000 5.113067 2.423933 7.223051 3.672755 5.986444 1.452893 10.834410 2.498313 12.119088 0.000000 5.112939 7.223341 2.423488 5.984830 3.672778 10.832212 1.452845 12.118913 2.498265 9.631040 0.000000 7.145350 4.331751 8.692497 5.137567 7.341185 1.436768 11.985544 2.473160 13.369420 2.548447 10.970278 0.000000 7.147511 8.697682 4.332639 7.343433 5.140038 11.990587 1.436685 13.377384 2.473121 10.976878 2.548529 11.840715 0.000000 7.445649 5.106063 9.872536 6.446510 8.716402 2.496133 13.560716 1.432006 14.794004 2.859655 12.295780 3.787812 13.781398 0.000000 7.444243 9.870522 5.105001 8.712652 6.445860 13.554143 2.496344 14.789416 1.431964 12.292335 2.859748 13.769704 3.787823 14.847911 0.000000 8.920300 6.208849 10.951975 7.346409 9.659152 2.496016 14.455875 1.435158 15.791018 3.811755 13.328082 2.829257 14.441991 2.490863 16.045576 0.000000 8.920822 10.953795 6.208489 9.658077 7.347266 14.455104 2.496038 15.793239 1.435153 13.330001 3.811666 14.435250 2.829039 16.052768 2.490791 16.939594 0.000000 5.003568 2.834716 7.485862 4.211165 6.391639 2.473298 11.203734 2.841824 12.402461 1.410831 9.905824 3.813598 11.511212 2.444244 12.418368 4.276982 13.686661 0.000000 5.001421 7.482759 2.833257 6.387442 4.209621 11.196683 2.473203 12.396862 2.841592 9.901355 1.410770 11.500180 3.813550 12.416372 2.444191 13.678965 4.276744 9.983094 0.000000 6.294083 4.254878 8.863682 5.631321 7.798837 2.865167 12.593011 2.457766 13.769556 2.468551 11.277086 4.300396 12.923814 1.398300 13.736278 3.769341 15.069300 1.420170 11.294423 0.000000 6.291516 8.859779 4.253396 7.793913 5.629777 12.584125 2.865312 13.762082 2.457666 11.271241 2.468642 12.910580 4.300451 13.732849 1.398293 15.059305 3.769239 11.293470 1.420191 12.575115 0.000000 8.542167 5.728635 10.034981 6.511090 8.676044 2.472125 13.242671 2.842545 14.643179 3.820826 12.275512 1.397324 13.022130 4.274542 15.090923 2.441004 15.667810 4.944371 12.850047 5.130741 14.262608 0.000000 8.544610 10.040898 5.729469 8.678587 6.513735 13.248881 2.472164 14.652754 2.842592 12.283263 3.820913 13.022827 1.397310 15.104619 4.274549 15.676169 2.440857 12.862612 4.944306 14.277801 5.130778 14.157453 0.000000 9.352312 6.548395 11.100202 7.509617 9.760204 2.873882 14.438307 2.464340 15.817867 4.325921 13.406345 2.455221 14.289917 3.769821 16.190601 1.394553 16.890292 5.138808 13.890603 4.921897 15.293929 1.429591 15.459261 0.000000 9.354074 11.104534 6.548749 9.761183 7.511593 14.441626 2.874022 15.824591 2.464412 13.411812 4.326007 14.287221 2.455215 16.202098 3.769769 16.895272 1.394453 13.901591 5.138701 15.307586 4.921868 15.455383 1.429626 16.734694 0.000000 4.135021 1.319548 5.911846 2.305353 4.622792 2.545934 9.445814 3.857277 10.760276 1.469460 8.289252 3.012860 9.537636 4.328515 11.010180 5.041263 11.938003 2.486383 8.662163 3.802164 10.057050 4.409978 10.833072 5.268629 11.978711 0.000000 4.135733 5.913559 1.319548 4.622449 2.305808 9.446115 2.546401 10.762616 3.857689 8.291281 1.469612 9.533854 3.013815 11.015624 4.328769 11.939021 5.041769 8.668116 2.486095 10.064335 3.802123 10.828559 4.410941 11.976544 5.269507 6.914007 0.000000 1.245227 2.415600 2.415271 1.420925 1.421044 6.130434 6.130902 7.337243 7.336826 4.839035 4.838576 6.529804 6.532237 7.457295 7.455453 8.611326 8.611577 5.076426 5.073818 6.464801 6.461825 7.912439 7.915124 8.866221 8.867949 3.605341 3.605788 0.000000 6.695234 3.964406 7.947865 4.509521 6.583427 2.202165 11.100181 3.475578 12.503796 2.808610 10.150554 1.094563 10.884749 4.689454 12.976237 3.923272 13.523433 4.206062 10.769784 4.974413 12.185190 2.144399 12.035143 3.435263 13.321519 2.695921 8.699188 5.929304 0.000000 6.698015 7.954678 3.965840 6.587448 4.512759 11.108108 2.201974 12.514499 3.475510 10.159423 2.808635 10.888238 1.094559 12.989947 4.689463 13.533417 3.923054 10.782251 4.206018 12.199767 4.974470 12.038364 2.144388 13.328013 3.435268 8.705444 2.696857 5.932762 9.910379 0.000000 8.428589 6.177768 10.917958 7.527832 9.783861 3.483565 14.620770 2.183795 15.838189 3.956071 13.340342 4.655185 14.863078 1.096425 15.857148 2.706548 17.109847 3.442557 13.419200 2.172085 14.716926 4.896995 16.190622 4.097102 17.278885 5.424911 12.077964 8.503890 5.631146 14.078913 0.000000 8.427026 10.915429 6.176641 9.779635 7.527067 14.612995 3.483641 15.832380 2.183602 13.336014 3.956132 14.849920 4.654975 15.856249 1.096394 17.101130 2.706233 13.420621 3.442606 14.719793 2.172226 16.175159 4.896713 17.265592 4.096714 12.071655 5.425141 8.501813 14.063807 5.630964 16.853246 0.000000 9.735582 7.101563 11.887546 8.298865 10.618936 3.481279 15.441493 2.182263 16.758585 4.678409 14.282422 3.925832 15.467730 2.700661 16.966272 1.096622 17.931360 4.894992 14.577076 4.094258 15.942562 3.441667 16.716506 2.167077 17.920113 5.999016 12.912298 9.516005 5.019893 14.573691 2.451809 18.011155 0.000000 9.735683 11.888441 7.100963 10.617021 8.299363 15.439005 3.481298 16.759052 2.182224 14.282974 4.678318 15.459034 3.925566 16.972053 2.700570 17.929280 1.096574 14.583751 4.894769 15.951532 4.094154 16.705873 3.441419 17.912792 2.166798 12.909947 5.999447 9.515721 14.561879 5.019627 18.018453 2.451474 18.908625 0.000000 4.113780 2.464647 6.744996 3.780603 5.766077 3.456983 10.485393 3.936270 11.625094 2.155119 9.141587 4.697191 10.899838 3.436586 11.557491 5.371426 12.945420 1.094466 9.115039 2.189051 10.389536 5.918197 12.273824 6.207289 13.244014 2.665950 7.980224 4.384048 4.910551 10.242287 4.349274 12.535644 5.972921 13.805808 0.000000 4.110067 6.739674 2.462342 5.760336 3.777655 10.475931 3.456739 11.616616 3.936032 9.134566 2.154832 10.887112 4.696991 11.552147 3.436616 12.934960 5.371185 9.111994 1.094458 10.387094 2.189174 12.259623 5.918012 13.230826 6.207128 7.972184 2.665007 4.379838 10.228737 4.910301 12.530631 4.349496 13.796064 5.972746 8.202000 0.000000 6.531117 4.885764 9.235753 6.245722 8.279225 3.960156 12.976090 3.452716 14.084358 3.450989 11.614499 5.395477 13.410658 2.167848 13.944791 4.656048 15.422645 2.178139 11.504718 1.095086 12.726166 6.199241 14.784381 5.894911 15.748640 4.664030 10.483968 6.894247 6.054409 12.748650 2.508816 14.889801 4.794943 16.260650 2.513515 10.543542 0.000000 6.527345 9.229790 4.883943 8.272918 6.243449 12.964101 3.960298 14.073256 3.452643 11.605780 3.451056 13.394724 5.395530 13.937554 2.167863 15.408799 4.655985 11.500668 2.178191 12.722658 1.095084 14.766211 6.199280 15.731418 5.894884 10.474337 4.663821 6.890139 12.732001 6.054466 14.882833 2.509099 16.247501 4.794898 10.543114 2.513753 12.782699 0.000000 9.135479 6.364195 10.370988 6.970159 9.005650 3.461737 13.388847 3.938244 14.811601 4.708038 12.514920 2.162726 13.055005 5.370232 15.352678 3.429504 15.762759 5.924691 13.190933 6.202650 14.605215 1.095712 14.121554 2.188763 15.457011 5.056751 11.056743 8.390014 2.460879 12.036433 5.974050 16.443048 4.343259 16.820177 6.849070 12.675686 7.278635 15.173349 0.000000 9.138540 10.378578 6.365294 9.009591 6.973342 13.398187 3.461707 14.824565 3.938291 12.525241 4.708071 13.058994 2.162670 15.369459 5.370241 15.774983 3.429414 13.205700 5.924597 14.622886 6.202676 14.125269 1.095711 15.464909 2.188857 11.063611 5.057686 8.393532 12.036153 2.460802 16.461796 5.973775 16.834835 4.343066 12.691553 6.848827 15.193698 7.278665 14.007223 0.000000 10.436884 7.628144 12.130112 8.555432 10.781735 3.969040 15.409899 3.459368 16.801985 5.421155 14.411431 3.442088 15.209788 4.655714 17.210041 2.166919 17.845546 6.206943 14.930387 5.895083 16.336989 2.191580 16.347472 1.095235 17.645244 6.338573 12.972590 9.925823 4.327821 14.227467 4.796860 18.288900 2.506052 18.878471 7.283308 14.289389 6.816806 16.791903 2.515959 16.307670 0.000000 10.438931 12.135079 7.628581 10.783088 8.557637 15.414210 3.969194 16.809991 3.459438 14.417845 5.421256 15.207804 3.442125 17.223047 4.655618 17.851843 2.166877 14.942525 6.206829 16.352082 5.895018 16.344323 2.191665 17.646291 1.095249 12.975443 6.339513 9.927850 14.221411 4.327885 18.303913 4.796387 18.887321 2.505760 14.303648 7.283151 16.810712 6.816732 16.300237 2.516162 18.534933 0.000000 4.740348 2.114123 6.042726 2.539929 4.689973 2.761294 9.358346 4.204487 10.729015 2.220244 8.317939 2.654789 9.289566 4.970116 11.115149 5.162793 11.823213 3.474574 8.856310 4.683710 10.269642 3.995217 10.523021 5.090714 11.740546 1.106486 6.887417 3.957451 1.974349 8.383349 6.050739 12.196089 6.206301 12.834173 3.764988 8.277395 5.626352 10.785245 4.434215 10.652980 6.096451 12.694981 0.000000 4.741893 6.046743 2.114240 4.691207 2.541000 9.362425 2.762781 10.735639 4.206149 8.323334 2.220882 9.289188 2.656895 11.124849 4.971465 11.828848 5.164703 8.865535 3.474777 10.280631 4.684463 10.522249 3.997451 11.742771 5.093024 6.890323 1.106530 3.958953 8.379669 1.976069 12.206940 6.052101 12.841440 6.208163 8.288151 3.764256 10.798381 5.626864 10.649464 4.436274 12.696686 6.098871 6.695021 0.000000 3.267339 2.098573 3.825564 1.032994 2.464765 4.941620 7.074500 6.333700 8.442652 3.993156 6.040956 4.931777 7.059975 6.848554 8.854454 7.406566 9.544641 4.806318 6.648842 6.206140 8.065840 6.238313 8.334182 7.375878 9.506581 2.525236 4.605015 2.134473 4.128835 6.204758 7.944313 9.940767 8.421827 10.550022 4.560055 6.165163 6.933540 8.653942 6.545537 8.553950 8.371318 10.486031 2.286469 4.439783 0.000000 3.267604 3.828423 2.098710 2.465408 1.032979 7.078041 4.944358 8.448067 6.336214 6.045264 3.994563 7.060196 4.936163 8.861806 6.850013 9.549528 7.409814 6.655701 4.806205 8.073871 6.206400 8.334415 6.243136 9.509093 7.380258 4.607586 2.526537 2.134879 6.202187 4.133696 9.948874 7.945757 10.556050 8.424818 6.173011 4.558230 8.663203 6.933017 8.552305 6.550835 10.488286 8.376040 4.440700 2.288601 2.182803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H18N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.000357"
                                 y3="-2.089226"
                                 z3="-0.033038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.403766"
                                 y3="-0.608061"
                                 z3="-0.080085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.402889"
                                 y3="-0.607811"
                                 z3="0.020912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.160014"
                                 y3="-0.024725"
                                 z3="0.011037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.160494"
                                 y3="-0.025767"
                                 z3="-0.091511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.983254"
                                 y3="0.489418"
                                 z3="0.039417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.984473"
                                 y3="0.487519"
                                 z3="-0.035352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.301335"
                                 y3="-0.118099"
                                 z3="-0.03387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.299818"
                                 y3="-0.119013"
                                 z3="0.083728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.815887"
                                 y3="-0.370585"
                                 z3="-0.053034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.814728"
                                 y3="-0.37105"
                                 z3="0.037534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.91338"
                                 y3="1.915542"
                                 z3="0.199381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.919971"
                                 y3="1.911072"
                                 z3="-0.218109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.423525"
                                 y3="-1.535325"
                                 z3="-0.198735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.417025"
                                 y3="-1.534129"
                                 z3="0.268741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.469373"
                                 y3="0.710607"
                                 z3="0.058927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.470165"
                                 y3="0.708803"
                                 z3="0.015385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.989796"
                                 y3="-1.76112"
                                 z3="-0.216171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.983727"
                                 y3="-1.759609"
                                 z3="0.220882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.284172"
                                 y3="-2.34084"
                                 z3="-0.28963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.275376"
                                 y3="-2.33871"
                                 z3="0.335893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.068655"
                                 y3="2.696796"
                                 z3="0.285961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.077447"
                                 y3="2.691324"
                                 z3="-0.280806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.362186"
                                 y3="2.092071"
                                 z3="0.216558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.368193"
                                 y3="2.087983"
                                 z3="-0.163399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.456141"
                                 y3="0.180626"
                                 z3="0.028017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.457071"
                                 y3="0.17982"
                                 z3="-0.076789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.00009"
                                 y3="-0.844008"
                                 z3="-0.037724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.942656"
                                 y3="2.418191"
                                 z3="0.255101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.951498"
                                 y3="2.412425"
                                 z3="-0.311734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.425347"
                                 y3="-1.977597"
                                 z3="-0.252552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.416891"
                                 y3="-1.975318"
                                 z3="0.35649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.454874"
                                 y3="0.23293"
                                 z3="0.002424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.453458"
                                 y3="0.232227"
                                 z3="0.107494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.095661"
                                 y3="-2.388872"
                                 z3="-0.281787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.087662"
                                 y3="-2.38599"
                                 z3="0.271402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.382114"
                                 y3="-3.424225"
                                 z3="-0.41572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.369408"
                                 y3="-3.420649"
                                 z3="0.476514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.985027"
                                 y3="3.78247"
                                 z3="0.408039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.997646"
                                 y3="3.775112"
                                 z3="-0.420875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.260158"
                                 y3="2.715196"
                                 z3="0.286571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.268012"
                                 y3="2.710342"
                                 z3="-0.214048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.338502"
                                 y3="1.26919"
                                 z3="0.187706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.342424"
                                 y3="1.267231"
                                 z3="-0.246496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.069001"
                                 y3="0.991604"
                                 z3="0.171872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.070771"
                                 y3="0.98952"
                                 z3="-0.259405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C23H18N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.27229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N4O/c28-23(26-24-15-19-11-5-9-17-7-1-3-13-21(17)19)27-25-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-16,26-27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,20,21,16,17,14,15,18,19,12,13,26,27,8,9,10,11,6,7,28,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2,28.1/rA:46O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s6;s7;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s14s18;s15s19;s12;s13;s16s22;s17s23;s2s10;s3s11;s1s4s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5914090 0.0411439 0.0385314</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 13604 LenP2D= 42126.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 316 RedAO= T EigKep= 4.19D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.42386852926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.05599407715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.367874452115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.74154561216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.685551535013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85450444748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112958835321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85722080763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002716360145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88091369414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023692886509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88193533576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001021641622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88201380962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078473857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88203347615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019666535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88199935434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034121814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200202234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002668004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88199981182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002210525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200614244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006330622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200629954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200630791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200630812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200630815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.88200630817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1179.88200631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.174063322911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.889104137183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.462924867786e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322522 IEndB=      322522 NGot=   939524096 MDV=   939318387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939318387 LenY=   939218090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523316 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 530000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 2.35D+03 3.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 7.59D+02 9.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.70D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 9.54D-04 1.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.08D-07 4.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 4.09D-11 7.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 7.71D-15 1.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 686 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 381.01 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">697.516 0.320 336.513 1.613 -0.854 109.004</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1173.968 0.967 783.266 5.403 -2.663 167.450</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5200.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T10:56:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.74232 -14.07574 -14.07572 -14.05109 -14.05105 -10.04028 -9.94955 -9.94951 -9.92766 -9.92760 -9.92649 -9.92643 -9.92273 -9.92267 -9.91480 -9.91474 -9.91444 -9.91438 -9.91271 -9.91265 -9.91224 -9.91217 -9.91139 -9.91132 -9.90982 -9.90976 -9.90614 -9.90604 -0.99070 -0.94509 -0.92688 -0.81713 -0.80367 -0.79696 -0.76939 -0.75064 -0.74492 -0.71525 -0.70676 -0.67696 -0.67684 -0.66711 -0.65841 -0.61712 -0.59250 -0.57232 -0.56853 -0.56731 -0.55992 -0.55948 -0.55006 -0.53908 -0.50742 -0.48892 -0.48323 -0.46916 -0.46123 -0.45711 -0.45531 -0.44153 -0.44105 -0.41916 -0.40687 -0.40213 -0.39394 -0.39358 -0.38518 -0.38340 -0.37740 -0.37497 -0.37486 -0.36346 -0.35966 -0.35643 -0.35598 -0.35123 -0.33468 -0.33458 -0.32514 -0.30168 -0.30159 -0.29979 -0.29925 -0.29890 -0.29434 -0.27285 -0.26798 -0.24506 -0.24117 -0.22999 -0.22818 -0.22758 -0.22623 -0.22091 -0.19233 -0.18391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.09948 -0.08918 -0.05712 -0.05164 -0.04605 -0.04526 -0.00152 0.00889 0.00979 0.01307 0.04932 0.04983 0.05342 0.06239 0.08506 0.08798 0.10682 0.10761 0.11306 0.12111 0.12120 0.12324 0.12716 0.12746 0.13489 0.13553 0.13585 0.13736 0.14589 0.14650 0.16824 0.18219 0.18278 0.18934 0.19294 0.19380 0.20784 0.21203 0.21746 0.21767 0.22404 0.22574 0.22711 0.23233 0.24839 0.24869 0.25008 0.25219 0.26236 0.27082 0.27150 0.27197 0.27593 0.27680 0.28105 0.29117 0.29451 0.29470 0.29587 0.30547 0.30802 0.31105 0.32524 0.32933 0.33151 0.33385 0.33626 0.33944 0.34547 0.34671 0.34911 0.35366 0.35391 0.36399 0.36552 0.37081 0.37231 0.37415 0.37579 0.38303 0.38368 0.38577 0.39176 0.39445 0.39587 0.39609 0.39906 0.40674 0.40702 0.41354 0.41936 0.41964 0.41999 0.42601 0.42735 0.43497 0.43825 0.43856 0.44252 0.45980 0.46045 0.47622 0.48137 0.49109 0.49352 0.50602 0.50614 0.51225 0.51886 0.53716 0.54908 0.55697 0.55719 0.56774 0.57128 0.57672 0.58300 0.58324 0.60271 0.60357 0.60976 0.61546 0.62283 0.62812 0.63036 0.63139 0.63505 0.64235 0.64255 0.66921 0.67957 0.70974 0.72207 0.72307 0.73304 0.73692 0.75157 0.77227 0.77372 0.78463 0.78503 0.81921 0.82772 0.82826 0.83058 0.86305 0.88297 0.92219 0.93051 0.93467 0.94139 0.94427 0.96004 0.96589 0.96701 0.97164 0.98731 0.98737 0.99095 1.00033 1.01478 1.02396 1.02522 1.03842 1.07719 1.08471 1.09801 1.11650 1.12277 1.13508 1.15255 1.18364 1.18948 1.19260 1.21042 1.22147 1.23053 1.24900 1.25932 1.30064 1.30123 1.31975 1.34083 1.36453 1.37296 1.46240 1.46317 1.47553 1.48121 1.52271 1.56702 1.65420 22.25717 22.25971 22.35290 22.47111 22.47123 22.54811 22.54849 22.56430 22.56438 22.59560 22.59804 22.62155 22.62223 22.66385 22.66469 22.69111 22.69136 22.72908 22.73106 22.75987 22.76007 22.78804 22.78832 31.41329 31.41756 31.51761 31.54749 41.53399</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.198331 0.058003 0.057830 -0.425425 -0.425649 0.220271 0.220367 0.408805 0.408853 0.288995 0.288823 -0.369576 -0.369710 -0.439379 -0.439516 -0.422287 -0.422352 -0.386647 -0.386600 -0.239023 -0.239164 -0.256024 -0.255969 -0.247364 -0.247413 -0.379551 -0.379644 0.344208 0.209035 0.209087 0.240155 0.240179 0.238756 0.238744 0.286603 0.286722 0.232582 0.232570 0.226875 0.226861 0.230493 0.230484 0.193043 0.193205 0.258993 0.259083</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.198331 0.058003 0.057830 -0.166432 -0.166566 0.220271 0.220367 0.408805 0.408853 0.288995 0.288823 -0.160541 -0.160623 -0.199225 -0.199337 -0.183532 -0.183608 -0.100044 -0.099878 -0.006441 -0.006594 -0.029148 -0.029108 -0.016870 -0.016928 -0.186508 -0.186439 0.344208</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.18592386e-03 2.43896743e+00 8.12821371e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.97515515e+02 3.19850334e-01 3.36513087e+02 1.61304175e+00 -8.54362864e-01 1.09004334e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0012 0.0003 0.0013 1.2608 4.5280 5.6492 11.6012 19.4194 23.2925</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">11.3726 18.9269 23.2890 41.0626 46.2424 63.3610 88.0148 93.5071 129.0315 137.7440 155.1408 165.8299 178.0871 182.9137 201.3061 206.0738 216.6967 304.3854 305.5305 315.2164 360.6917 360.9057 425.0951 425.6588 443.6014 449.1136 474.6372 474.7262 487.9953 502.3718 507.4140 512.5023 526.1767 553.3551 553.7546 557.8799 596.6114 633.0194 650.5702 650.6385 651.7953 685.0537 732.6300 743.3214 743.7398 767.2933 786.2896 787.6518 788.4197 788.5861 791.9474 815.0884 815.4885 866.9667 881.2246 881.4820 886.0266 915.5808 916.9595 942.3847 942.6854 961.8226 962.1602 990.0263 990.0590 999.0797 1002.0906 1002.1172 1005.1146 1019.5396 1033.0927 1037.2776 1053.0336 1091.4777 1091.8074 1136.8763 1147.9710 1153.7480 1162.1453 1177.1202 1177.1540 1191.2347 1193.8975 1236.9545 1237.1283 1255.7977 1257.4327 1274.5693 1274.9991 1343.0173 1344.0616 1379.6271 1381.2887 1404.9018 1405.0392 1413.9456 1414.5365 1441.9088 1442.2158 1454.8986 1455.2390 1500.0677 1506.1470 1521.1395 1525.6484 1560.4056 1566.9203 1587.8221 1588.0111 1592.9105 1593.1818 1630.4947 1630.6770 1692.6705 2994.4275 2995.1116 3122.4678 3122.9593 3126.4606 3126.9709 3131.1961 3131.5323 3147.9869 3148.2660 3148.6980 3148.9712 3164.2087 3164.3691 3166.9901 3167.1404 3339.5668 3349.4230</array>
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               <property>
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   </module>
</module>
